MMsINC Database Search


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MMsINC code: MMs02864809

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

OC(=O)C(N)CCC(=O)NCCCC

InChI:

InChI=1/C9H18N2O3/c1-2-3-6-11-8(12)5-4-7(10)9(13)14/h7H,2-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3186 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -0.5782	SlogP: 0.0948	Reactive groups: 0

Topological Properties
Globularity: 0.034698	Sterimol/B1: 2.71395	Sterimol/B2: 2.99893	Sterimol/B3: 3.36724
Sterimol/B4: 3.57581	Sterimol/L: 15.9459

Surface and Volume Properties
Accessible surface: 458.095	Positive charged surface: 341.461	Negative charged surface: 116.635	Volume: 206
Hydrophobic surface: 240.381	Hydrophilic surface: 217.714

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.